(cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium

C20H14F6N5S+ — CID 162568405

IUPAC(cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium
SMILESC[S+](Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1)NC#N
InChIInChI=1S/C20H14F6N5S/c1-32(29-10-27)9-11-4-12(20(24,25)26)6-14(5-11)30-19-28-8-17(23)18(31-19)15-3-2-13(21)7-16(15)22/h2-8,29H,9H2,1H3,(H,28,30,31)/q+1
InChIKeyYLZXFIYNYRNEIL-UHFFFAOYSA-N
MW470.42 g/mol
LogP5.06
Rot. Bonds6

About (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium

(cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium (PubChem CID 162568405) has the molecular formula C20H14F6N5S+ and a molecular weight of 470.42 g/mol. Its IUPAC name is (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium.

Molecular Properties

Compound Name(cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium
PubChem CID162568405
Molecular FormulaC20H14F6N5S+
Molecular Weight470.42 g/mol
Exact Mass470.09
IUPAC Name(cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium
SMILESC[S+](Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1)NC#N
InChIInChI=1S/C20H14F6N5S/c1-32(29-10-27)9-11-4-12(20(24,25)26)6-14(5-11)30-19-28-8-17(23)18(31-19)15-3-2-13(21)7-16(15)22/h2-8,29H,9H2,1H3,(H,28,30,31)/q+1
InChIKeyYLZXFIYNYRNEIL-UHFFFAOYSA-N
XLogP5.06
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methylidene-(2-methoxyethyl)-oxo-λ6-sulfanyl]cyanamide
CID 123766690
N-[3-(chloromethyl)-5-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102299
N-[4-(tert-butylsulfonylmethyl)phenyl]-4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-amine
CID 90102472
4-(2,4-difluorophenyl)-5-fluoro-N-[3-methyl-5-[(methylsulfonimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 74763210
[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]methylidene-methyl-oxo-λ6-sulfanyl]cyanamide
CID 123999097
[[3-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-5-methylphenyl]methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 71515937
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[3-fluoro-5-[(methylsulfonodiimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 118419634
3-[[4-[3-(2-cyanoethyl)-5-(trifluoromethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047169
4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 141404916
5-fluoro-4-[2-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 86729616
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956
N-[3-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]phenyl]-5-fluoro-4-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-2-amine
CID 144552718

Frequently Asked Questions

What is the IUPAC name of (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium?
The IUPAC name of (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium (CID 162568405) is (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium.
What is the SMILES notation for (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium?
The canonical SMILES for (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium is C[S+](Cc1cc(Nc2ncc(F)c(-c3ccc(F)cc3F)n2)cc(C(F)(F)F)c1)NC#N.
What is the InChIKey of (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium?
The InChIKey is YLZXFIYNYRNEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N5S/c1-32(29-10-27)9-11-4-12(20(24,25)26)6-14(5-11)30-19-28-8-17(23)18(31-19)15-3-2-13(21)7-16(15)22/h2-8,29H,9H2,1H3,(H,28,30,31)/q+1.
What are the key properties of (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium?
(cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium has a molecular weight of 470.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium is sourced from PubChem (CID 162568405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).